Materials Data on Ba(FeS2)2 by Materials Project

doi:10.17188/1201866

Title: Materials Data on Ba(FeS2)2 by Materials Project

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Abstract

BaFe2S4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent S2- atoms to form BaS12 cuboctahedra that share corners with eight equivalent FeS4 tetrahedra, edges with eight equivalent BaS12 cuboctahedra, edges with eight equivalent FeS4 tetrahedra, and faces with two equivalent BaS12 cuboctahedra. There are four shorter (3.30 Å) and eight longer (3.57 Å) Ba–S bond lengths. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent BaS12 cuboctahedra, edges with four equivalent BaS12 cuboctahedra, and edges with two equivalent FeS4 tetrahedra. All Fe–S bond lengths are 2.14 Å. S2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-27660

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ba(FeS2)2; Ba-Fe-S

OSTI Identifier:: 1201866

DOI:: https://doi.org/10.17188/1201866

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                    The Materials Project. Materials Data on Ba(FeS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201866.

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                    The Materials Project. Materials Data on Ba(FeS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201866

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                    The Materials Project. 2020.  
"Materials Data on Ba(FeS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201866.  https://www.osti.gov/servlets/purl/1201866. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1201866,

  title        = {Materials Data on Ba(FeS2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaFe2S4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent S2- atoms to form BaS12 cuboctahedra that share corners with eight equivalent FeS4 tetrahedra, edges with eight equivalent BaS12 cuboctahedra, edges with eight equivalent FeS4 tetrahedra, and faces with two equivalent BaS12 cuboctahedra. There are four shorter (3.30 Å) and eight longer (3.57 Å) Ba–S bond lengths. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent BaS12 cuboctahedra, edges with four equivalent BaS12 cuboctahedra, and edges with two equivalent FeS4 tetrahedra. All Fe–S bond lengths are 2.14 Å. S2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms.},

  doi          = {10.17188/1201866},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201866

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